benzyl (2R,3R)-2-benzyl-4-[(2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-phenylmethoxypropanoyl]oxy-3-(2-methylpropanoyloxy)pentanoate

C40H44N2O10 — CID 59653449

About benzyl (2R,3R)-2-benzyl-4-[(2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-phenylmethoxypropanoyl]oxy-3-(2-methylpropanoyloxy)pentanoate

benzyl (2R,3R)-2-benzyl-4-[(2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-phenylmethoxypropanoyl]oxy-3-(2-methylpropanoyloxy)pentanoate (PubChem CID 59653449) has the molecular formula C40H44N2O10 and a molecular weight of 712.80 g/mol. Its IUPAC name is benzyl (2R,3R)-2-benzyl-4-[(2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-phenylmethoxypropanoyl]oxy-3-(2-methylpropanoyloxy)pentanoate.

Molecular Properties

• Compound Name: benzyl (2R,3R)-2-benzyl-4-[(2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-phenylmethoxypropanoyl]oxy-3-(2-methylpropanoyloxy)pentanoate
• PubChem CID: 59653449
• Molecular Formula: C40H44N2O10
• Molecular Weight: 712.80 g/mol
• Exact Mass: 712.30
• IUPAC Name: benzyl (2R,3R)-2-benzyl-4-[(2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-phenylmethoxypropanoyl]oxy-3-(2-methylpropanoyloxy)pentanoate
• SMILES: COc1ccnc(C(=O)N[C@@H](COCc2ccccc2)C(=O)OC(C)[C@H](OC(=O)C(C)C)[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)c1O
• InChI: InChI=1S/C40H44N2O10/c1-26(2)38(45)52-36(31(22-28-14-8-5-9-15-28)39(46)50-24-30-18-12-7-13-19-30)27(3)51-40(47)32(25-49-23-29-16-10-6-11-17-29)42-37(44)34-35(43)33(48-4)20-21-41-34/h5-21,26-27,31-32,36,43H,22-25H2,1-4H3,(H,42,44)/t27?,31-,32+,36+/m1/s1
• InChIKey: BDLWYHPLCKRUMR-PXJBOCRRSA-N
• XLogP: 5.21
• TPSA: 159.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	712.80
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3R)-2-benzyl-4-[(2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-phenylmethoxypropanoyl]oxy-3-(2-methylpropanoyloxy)pentanoate?

The IUPAC name of benzyl (2R,3R)-2-benzyl-4-[(2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-phenylmethoxypropanoyl]oxy-3-(2-methylpropanoyloxy)pentanoate (CID 59653449) is benzyl (2R,3R)-2-benzyl-4-[(2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-phenylmethoxypropanoyl]oxy-3-(2-methylpropanoyloxy)pentanoate.

What is the SMILES notation for benzyl (2R,3R)-2-benzyl-4-[(2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-phenylmethoxypropanoyl]oxy-3-(2-methylpropanoyloxy)pentanoate?

The canonical SMILES for benzyl (2R,3R)-2-benzyl-4-[(2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-phenylmethoxypropanoyl]oxy-3-(2-methylpropanoyloxy)pentanoate is COc1ccnc(C(=O)N[C@@H](COCc2ccccc2)C(=O)OC(C)[C@H](OC(=O)C(C)C)[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)c1O.

What is the InChIKey of benzyl (2R,3R)-2-benzyl-4-[(2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-phenylmethoxypropanoyl]oxy-3-(2-methylpropanoyloxy)pentanoate?

The InChIKey is BDLWYHPLCKRUMR-PXJBOCRRSA-N. The full InChI is InChI=1S/C40H44N2O10/c1-26(2)38(45)52-36(31(22-28-14-8-5-9-15-28)39(46)50-24-30-18-12-7-13-19-30)27(3)51-40(47)32(25-49-23-29-16-10-6-11-17-29)42-37(44)34-35(43)33(48-4)20-21-41-34/h5-21,26-27,31-32,36,43H,22-25H2,1-4H3,(H,42,44)/t27?,31-,32+,36+/m1/s1.

What are the key properties of benzyl (2R,3R)-2-benzyl-4-[(2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-phenylmethoxypropanoyl]oxy-3-(2-methylpropanoyloxy)pentanoate?

benzyl (2R,3R)-2-benzyl-4-[(2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-phenylmethoxypropanoyl]oxy-3-(2-methylpropanoyloxy)pentanoate has a molecular weight of 712.80 g/mol, XLogP of 5.21, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R,3R)-2-benzyl-4-[(2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-phenylmethoxypropanoyl]oxy-3-(2-methylpropanoyloxy)pentanoate is sourced from PubChem (CID 59653449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).